[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-pentan-3-ylazanium

C14H23BrNO2+ — CID 2502096

IUPAC[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-pentan-3-ylazanium
SMILESCCC(CC)[NH2+]C[C@@H](O)COc1ccc(Br)cc1
InChIInChI=1S/C14H22BrNO2/c1-3-12(4-2)16-9-13(17)10-18-14-7-5-11(15)6-8-14/h5-8,12-13,16-17H,3-4,9-10H2,1-2H3/p+1/t13-/m1/s1
InChIKeyZVVQHARLDKPBTD-CYBMUJFWSA-O
MW317.25 g/mol
LogP1.94
Rot. Bonds8

About [(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-pentan-3-ylazanium

[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-pentan-3-ylazanium (PubChem CID 2502096) has the molecular formula C14H23BrNO2+ and a molecular weight of 317.25 g/mol. Its IUPAC name is [(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-pentan-3-ylazanium.

Molecular Properties

Compound Name[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-pentan-3-ylazanium
PubChem CID2502096
Molecular FormulaC14H23BrNO2+
Molecular Weight317.25 g/mol
Exact Mass316.09
IUPAC Name[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-pentan-3-ylazanium
SMILESCCC(CC)[NH2+]C[C@@H](O)COc1ccc(Br)cc1
InChIInChI=1S/C14H22BrNO2/c1-3-12(4-2)16-9-13(17)10-18-14-7-5-11(15)6-8-14/h5-8,12-13,16-17H,3-4,9-10H2,1-2H3/p+1/t13-/m1/s1
InChIKeyZVVQHARLDKPBTD-CYBMUJFWSA-O
XLogP1.94
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-[(2R)-1-hydroxybutan-2-yl]azanium
CID 7832296
[(2R)-1-hydroxybutan-2-yl]-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]azanium
CID 2144762
(2R)-1-(4-bromophenoxy)-3-(diethylamino)propan-2-ol
CID 26961688
[(2R)-butan-2-yl]-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
CID 2438807
[3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 4751881
1-(4-bromophenoxy)-4-methoxybutan-2-ol
CID 117236778
[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylazanium
CID 6922817
1-(4-bromophenoxy)-3-octylsulfanylpropan-2-ol
CID 21423823
(2R)-1-(4-bromophenoxy)-3-(dibutylamino)propan-2-ol
CID 2520136
[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 6940656
1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
CID 46863817
[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium
CID 36688099

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-pentan-3-ylazanium?
The IUPAC name of [(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-pentan-3-ylazanium (CID 2502096) is [(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-pentan-3-ylazanium.
What is the SMILES notation for [(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-pentan-3-ylazanium?
The canonical SMILES for [(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-pentan-3-ylazanium is CCC(CC)[NH2+]C[C@@H](O)COc1ccc(Br)cc1.
What is the InChIKey of [(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-pentan-3-ylazanium?
The InChIKey is ZVVQHARLDKPBTD-CYBMUJFWSA-O. The full InChI is InChI=1S/C14H22BrNO2/c1-3-12(4-2)16-9-13(17)10-18-14-7-5-11(15)6-8-14/h5-8,12-13,16-17H,3-4,9-10H2,1-2H3/p+1/t13-/m1/s1.
What are the key properties of [(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-pentan-3-ylazanium?
[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-pentan-3-ylazanium has a molecular weight of 317.25 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-pentan-3-ylazanium is sourced from PubChem (CID 2502096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).